Talk:Diabatic

diabatic

I believe the entry should say "separated off" rather than simply "separated".155.246.89.22 17:00, 28 October 2006 (UTC) In addition the molecular geometry (coordinates) implies the inclusion of the potential energy of the nuclei in that part of the total Hamiltonian which is "separated off"

• I am not sure what pseudo diabatic means. An approximation of the diabatic angle perhaps? Today I appended a fairly long piece and left the old part intact. In the long run this should be changed. Any experts in cyberspace? --P.wormer 15:39, 7 December 2006 (UTC)

Those additions are greatly appreciated! Anyway, the pseudo-diabatization is sort of a reference to the paper JCP 77(12), 15 Dec. 1982 p. 6090 "Conditions for the definition of a strictly diabatic electronic basis for molecular systems", which suggests that in general this is not possible - in other words, that some sort of "approximation" is necessary. --HappyCamper 22:59, 7 December 2006 (UTC)

The introduction is totally incomprehensible to the layman. Rework? —Preceding unsigned comment added by 67.204.34.85 (talk) 06:24, 19 April 2009 (UTC)

Merge first two sections

It seems to me that some of the statements in the introductory sections occur more than once. These sections should be cleaned of repetitions and merged. HC where are you?--P.wormer 16:11, 14 December 2006 (UTC)

I'm around. I just need to catch up on some other stuff on Wikipedia. I'll be back on the weekend. --HappyCamper 01:30, 15 December 2006 (UTC)

TeX code written by a lunatic

I found this line and lots of others like it:

$\nabla \mathbf {\gamma +F_{12}=0}$ • $\mathrm {==>}$ • $\gamma \left(\mathbf {q} |\Gamma \right)$ = $-\int _{\mathbf {q_{0}} }^{\mathbf {q} }\mathbf {F} _{12}\left(\mathbf {q'} |\Gamma \right)\cdot d\mathbf {q'}$

Look at how this is coded:

<math>\nabla \mathbf{ \gamma + F_{12} = 0 } </math> • <math> \mathrm{ ==> } </math> • <math>\gamma\left( \mathbf{q}|\Gamma \right)</math> = <math> - \int_\mathbf{q_0}^\mathbf{q}\mathbf{F}_{12} \left( \mathbf{q'}|\Gamma \right) \cdot d\mathbf{q'}</math>

This is lunacy. I changed it to this:

$\nabla \mathbf {\gamma +F_{12}=0} \cdot \Longrightarrow \cdot \gamma \left(\mathbf {q} \mid \Gamma \right)=-\int _{\mathbf {q_{0}} }^{\mathbf {q} }\mathbf {F} _{12}\left(\mathbf {q'} \mid \Gamma \right)\cdot d\mathbf {q'}$

(I don't know what those dots mean, before and after the arrow, but I've left them intact.)

This is coded as follows:

<math>\nabla \mathbf{ \gamma + F_{12} = 0 } \cdot \Longrightarrow \cdot \gamma\left( \mathbf{q}\mid \Gamma \right) = - \int_\mathbf{q_0}^\mathbf{q}\mathbf{F}_{12} \left( \mathbf{q'} \mid \Gamma \right) \cdot d\mathbf{q'}</math>

Note: Only one set of math tags in this line. And \mid is used, giving proper spacing. There's no reason to set the "equals" sign OUTSIDE the math tags. Nor the minus sign. Nor plus. But I found those done that way in many places in this article. Notice how different the second "equals" sign looks. This sort of thing can cause misalignments and other problems. Michael Hardy (talk) 18:36, 23 June 2013 (UTC)